Abstract
Molecular dynamics and reverse Monte Carlo simulations are performed to investigate the three dimensional structure of liquid AuCs alloys. Tosi–Fumi type potentials are used for the molecular dynamics (MD) simulation. The pair distribution functions obtained from these two methods are quite similar. Bond angle correlations and distributions of nearest neighbor atoms show that the short range atomic configuration of the liquid alloy is basically a CsCl structure. The electrical conductivities are also obtained by using the non-equilibrium MD method, and these results agree well with the experimental conductivities. The deviation from the Nernst–Einstein relation is derived, using the estimated self-diffusion coefficients obtained by equilibrium MD.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
